iterations/neb0_image07_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.8492442756 0.307532856722 0.0630764864203} Si1 1 0.0 1
14 {} {0.849646424743 0.385244955045 0.444915291819} Si2 2 0.0 1
14 {} {0.0993269765167 0.307396738485 0.193166038142} Si3 3 0.0 1
14 {} {0.0996844568742 0.383598448542 0.318362660426} Si4 4 0.0 1
14 {} {0.857950867587 0.540735472612 0.438183313879} Si5 5 0.0 1
14 {} {0.104420901309 0.538192625948 0.307444455584} Si6 6 0.0 1
14 {} {0.852289890258 0.459014453593 0.0648007674622} Si7 7 0.0 1
14 {} {0.845395435582 0.229661455431 0.44226819051} Si8 8 0.0 1
14 {} {0.100618324168 0.458971390795 0.194409478199} Si9 9 0.0 1
14 {} {0.095294316177 0.228920432043 0.313982759756} Si10 10 0.0 1
8 {} {0.368325741112 0.596487824634 0.514542824218} O1 11 0.0 1
14 {} {0.345397038873 0.661871193764 0.517226471532} Si11 12 0.0 1
8 {} {0.110651753311 0.589872663738 0.210845827009} O2 13 0.0 1
1 {} {0.0108208326532 0.593053741357 0.150227329894} H1 14 0.0 1
8 {} {0.334604022773 0.178448505457 0.540835261895} O3 15 0.0 1
1 {} {0.933451225086 0.175102771183 0.601323019075} H2 16 0.0 1
8 {} {0.0842981644258 0.177180134346 0.216099581032} O4 17 0.0 1
1 {} {0.18314486398 0.173714037013 0.15579967256} H3 18 0.0 1
14 {} {0.849446303411 0.307902187941 0.564851566765} Si12 19 0.0 1
14 {} {0.850538770557 0.384123718017 0.938924839124} Si13 20 0.0 1
14 {} {0.0996952540382 0.309069221132 0.694161612023} Si14 21 0.0 1
14 {} {0.100230823485 0.387637473395 0.811471214999} Si15 22 0.0 1
14 {} {0.850363634993 0.53793180022 0.948847530056} Si16 23 0.0 1
14 {} {0.104566011243 0.54250571112 0.8276527402} Si17 24 0.0 1
14 {} {0.851014378923 0.463885705287 0.563007578287} Si18 25 0.0 1
14 {} {0.845438081894 0.228893137116 0.942666985059} Si19 26 0.0 1
14 {} {0.100086688862 0.466859218945 0.693695285373} Si20 27 0.0 1
14 {} {0.0956785973103 0.230075744986 0.814759953523} Si21 28 0.0 1
8 {} {0.365126280202 0.588628958655 0.0478298002399} O5 29 0.0 1
1 {} {0.2635582945 0.594094806645 0.105636403889} H4 30 0.0 1
8 {} {0.144310722904 0.601082356555 0.764332802337} O6 31 0.0 1
1 {} {0.0526584267891 0.619623796691 0.7207483742} H5 32 0.0 1
8 {} {0.334334055281 0.177251846559 0.0410218389909} O7 33 0.0 1
1 {} {0.933364268988 0.17381019994 0.101079339139} H6 34 0.0 1
8 {} {0.0845603242332 0.179234311755 0.714357151467} O8 35 0.0 1
1 {} {0.183929918907 0.175655686132 0.654386006874} H7 36 0.0 1
14 {} {0.349022404181 0.307416562377 0.0629339853236} Si22 37 0.0 1
14 {} {0.349264946423 0.386500729711 0.445257862101} Si23 38 0.0 1
14 {} {0.598857615263 0.307725134863 0.193263263551} Si24 39 0.0 1
14 {} {0.599453591859 0.384005286779 0.318538160865} Si25 40 0.0 1
14 {} {0.357883882549 0.541706138962 0.433525364276} Si26 41 0.0 1
14 {} {0.609822838362 0.538286307813 0.307148195929} Si27 42 0.0 1
14 {} {0.351689840092 0.458100911215 0.0680794222573} Si28 43 0.0 1
14 {} {0.345294802393 0.229886052603 0.442105267919} Si29 44 0.0 1
14 {} {0.603670534925 0.459071286033 0.193372933134} Si30 45 0.0 1
14 {} {0.59534093477 0.229153034335 0.313991630231} Si31 46 0.0 1
8 {} {0.863168790178 0.591796286949 0.533298797176} O9 47 0.0 1
1 {} {0.9360889906 0.622646061549 0.515246399932} H8 48 0.0 1
8 {} {0.615118312337 0.590742359456 0.212475276933} O10 49 0.0 1
1 {} {0.513451307642 0.594092318597 0.153060141273} H9 50 0.0 1
8 {} {0.834352539878 0.178234382257 0.541014107399} O11 51 0.0 1
1 {} {0.433753482589 0.174864039909 0.600927210529} H10 52 0.0 1
8 {} {0.584550832722 0.1774653737 0.215935183527} O12 53 0.0 1
1 {} {0.683449421183 0.174026323109 0.155655554304} H11 54 0.0 1
14 {} {0.348919608254 0.308556886734 0.563897345041} Si32 55 0.0 1
14 {} {0.34943756707 0.384017482529 0.939564529776} Si33 56 0.0 1
14 {} {0.598753730031 0.30824193424 0.693541133982} Si34 57 0.0 1
14 {} {0.599524821345 0.386229702801 0.812347946987} Si35 58 0.0 1
14 {} {0.351584621299 0.536162816254 0.953520034884} Si36 59 0.0 1
14 {} {0.598103428739 0.539655511501 0.824456035258} Si37 60 0.0 1
14 {} {0.34925954543 0.465129901703 0.563185709382} Si38 61 0.0 1
14 {} {0.34549588768 0.228851128762 0.942813551214} Si39 62 0.0 1
14 {} {0.599724960066 0.464485285219 0.692219548553} Si40 63 0.0 1
14 {} {0.595317943982 0.229564867132 0.814617879533} Si41 64 0.0 1
8 {} {0.860482814827 0.590030945206 0.0446735904726} O13 65 0.0 1
1 {} {0.760777655656 0.594389976646 0.105047240481} H12 66 0.0 1
8 {} {0.596916350133 0.595252253803 0.745298144357} O14 67 0.0 1
14 {} {0.595992560381 0.659924104216 0.744602738587} Si42 68 0.0 1
8 {} {0.834443934017 0.177263056947 0.0408429461477} O15 69 0.0 1
1 {} {0.433270820016 0.173871261289 0.10126999104} H13 70 0.0 1
8 {} {0.584587714677 0.178595229532 0.714618625297} O16 71 0.0 1
1 {} {0.683814045509 0.17525441479 0.654424496691} H14 72 0.0 1
7 {} {0.442708621556 0.687405339315 0.649374000483} N 73 0.0 1
1 {} {0.43177486137 0.755476251031 0.661005720905} H16 74 0.0 1
9 {} {0.790904526895 0.678918407544 0.714555494992} F4 75 0.0 1
9 {} {0.302295780616 0.680894616182 0.378388865659} F5 76 0.0 1
9 {} {0.545237251237 0.680546879738 0.879138168812} F3 77 0.0 1
9 {} {0.138599643593 0.666968410023 0.564102041975} F1 78 0.0 1
9 {} {0.429442625368 0.793931650818 0.66483637306} F2 79 0.0 1
9 {} {0.570969966336 0.685831832306 0.489139934045} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end